IMPPAT Phytochemical information: 
Magnolol
Magnolol
Summary

SMILES: C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O
InChI: InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2
InChIKey: VVOAZFWZEDHOOU-UHFFFAOYSA-N
DeepSMILES: C=CCcccccc6)cccCC=C)))ccc6O))))))))O
Scaffold Graph/Node/Bond level: c1ccc(-c2ccccc2)cc1
Scaffold Graph/Node level: C1CCC(C2CCCCC2)CC1
Scaffold Graph level: C1CCC(C2CCCCC2)CC1
Functional groups: C=CC; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Biphenyls and derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Neolignans
Synonymous chemical names:
magnolol
External chemical identifiers:
CID:72300; ChEMBL:CHEMBL180920; ChEBI:6643; ZINC:ZINC000000001645; FDASRS:001E35HGVF; SureChEMBL:SCHEMBL132477; MolPort-002-507-434
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Magnolol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 266.34
Log P RDKit 4.22
Topological polar surface area (Å2) RDKit 40.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 18
Number of heavy atoms RDKit 20
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 16
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.11
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
Magnolol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.7953
Magnolol
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.39
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 1.0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No
Magnolol
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000227507CCND1800
ENSP00000258743IL6786
ENSP00000269571ERBB2800
ENSP00000287820PPARG800
ENSP00000291700S100B800
ENSP00000294728VCAM1821
ENSP00000306245FOS821
ENSP00000311032CASP3818
ENSP00000322788MMP1733
ENSP00000361405MMP9800
ENSP00000419692RXRA800
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.